(8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

C42H42F3N5O7 — CID 70884619

IUPAC(8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1CCC(=O)N[C@H](CCc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C42H42F3N5O7/c43-42(44,45)30-16-11-28(12-17-30)24-34-39(54)49-33(23-27-9-5-2-6-10-27)40(55)50-35(41(56)57)25-29-13-18-31(19-14-29)46-36(51)21-22-37(52)47-32(38(53)48-34)20-15-26-7-3-1-4-8-26/h1-14,16-19,32-35H,15,20-25H2,(H,46,51)(H,47,52)(H,48,53)(H,49,54)(H,50,55)(H,56,57)/t32-,33-,34+,35+/m1/s1
InChIKeyZLZNJMMLXIKKNT-WDKGQIBQSA-N
MW785.82 g/mol
LogP4.12
Rot. Bonds8

About (8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

(8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 70884619) has the molecular formula C42H42F3N5O7 and a molecular weight of 785.82 g/mol. Its IUPAC name is (8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

Compound Name(8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID70884619
Molecular FormulaC42H42F3N5O7
Molecular Weight785.82 g/mol
Exact Mass785.30
IUPAC Name(8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1CCC(=O)N[C@H](CCc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C42H42F3N5O7/c43-42(44,45)30-16-11-28(12-17-30)24-34-39(54)49-33(23-27-9-5-2-6-10-27)40(55)50-35(41(56)57)25-29-13-18-31(19-14-29)46-36(51)21-22-37(52)47-32(38(53)48-34)20-15-26-7-3-1-4-8-26/h1-14,16-19,32-35H,15,20-25H2,(H,46,51)(H,47,52)(H,48,53)(H,49,54)(H,50,55)(H,56,57)/t32-,33-,34+,35+/m1/s1
InChIKeyZLZNJMMLXIKKNT-WDKGQIBQSA-N
XLogP4.12
TPSA182.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.82
LogP ≤ 54.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze (8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The IUPAC name of (8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 70884619) is (8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.
What is the SMILES notation for (8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The canonical SMILES for (8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C1CCC(=O)N[C@H](CCc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1.
What is the InChIKey of (8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The InChIKey is ZLZNJMMLXIKKNT-WDKGQIBQSA-N. The full InChI is InChI=1S/C42H42F3N5O7/c43-42(44,45)30-16-11-28(12-17-30)24-34-39(54)49-33(23-27-9-5-2-6-10-27)40(55)50-35(41(56)57)25-29-13-18-31(19-14-29)46-36(51)21-22-37(52)47-32(38(53)48-34)20-15-26-7-3-1-4-8-26/h1-14,16-19,32-35H,15,20-25H2,(H,46,51)(H,47,52)(H,48,53)(H,49,54)(H,50,55)(H,56,57)/t32-,33-,34+,35+/m1/s1.
What are the key properties of (8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
(8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 785.82 g/mol, XLogP of 4.12, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 70884619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).